Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 29, Issue 5, Pages 839-845Publisher
WILEY
DOI: 10.1002/jcc.20823
Keywords
computational chemistry; algorithms; Python
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There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. (c) 2007 Wiley Periodicals, Inc.
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